3-ethenylbenzene-1,2-diol

• ChemBase ID: 167877
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(c(c1C=C)O)O
• Canonical SMILES: C=Cc1cccc(c1O)O
• InChI: InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2
• InChIKey: PAPAWUGOOGNNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylbenzene-1,2-diol
• IUPAC Traditional name: 3-vinylcatechol
• Synonyms: 3-Ethenyl-1,2-benzenediol; 2,3-Dihydroxy Styrene

Database IDs

• CAS Number: 113678-91-4
• PubChem SID: 162262010
• PubChem CID: 441226

CALCULATED PROPERTIES

• Acid pKa: 9.290082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1027472
• LogD (pH = 7.4): 2.0972955
• Log P: 2.1028173
• Molar Refractivity: 39.7061 cm^3
• Polarizability: 15.051267 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D454800

A metabolite of Styrene (S687790).

REFERENCES

• Kitagawa, M., et al.: J. Biochem., 43, 553 (1956)
• Worsey, M., et al.: J. Bacteriol., 124, 7 (1956)